(3S)-3-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-1-sulfonic acid

C11H9N3O6S — CID 70416362

IUPAC(3S)-3-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-1-sulfonic acid
SMILESN[C@@H]1C(=O)N(S(=O)(=O)O)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H9N3O6S/c12-7-8(14(11(7)17)21(18,19)20)13-9(15)5-3-1-2-4-6(5)10(13)16/h1-4,7-8H,12H2,(H,18,19,20)/t7-,8?/m0/s1
InChIKeySDFXKWAVAXQDFK-JAMMHHFISA-N
MW311.28 g/mol
LogP-1.42
Rot. Bonds2

About (3S)-3-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-1-sulfonic acid

(3S)-3-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-1-sulfonic acid (PubChem CID 70416362) has the molecular formula C11H9N3O6S and a molecular weight of 311.28 g/mol. Its IUPAC name is (3S)-3-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-3-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-1-sulfonic acid
PubChem CID70416362
Molecular FormulaC11H9N3O6S
Molecular Weight311.28 g/mol
Exact Mass311.02
IUPAC Name(3S)-3-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-1-sulfonic acid
SMILESN[C@@H]1C(=O)N(S(=O)(=O)O)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H9N3O6S/c12-7-8(14(11(7)17)21(18,19)20)13-9(15)5-3-1-2-4-6(5)10(13)16/h1-4,7-8H,12H2,(H,18,19,20)/t7-,8?/m0/s1
InChIKeySDFXKWAVAXQDFK-JAMMHHFISA-N
XLogP-1.42
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3S)-3-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (3S)-3-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-1-sulfonic acid (CID 70416362) is (3S)-3-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (3S)-3-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (3S)-3-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-1-sulfonic acid is N[C@@H]1C(=O)N(S(=O)(=O)O)C1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (3S)-3-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-1-sulfonic acid?
The InChIKey is SDFXKWAVAXQDFK-JAMMHHFISA-N. The full InChI is InChI=1S/C11H9N3O6S/c12-7-8(14(11(7)17)21(18,19)20)13-9(15)5-3-1-2-4-6(5)10(13)16/h1-4,7-8H,12H2,(H,18,19,20)/t7-,8?/m0/s1.
What are the key properties of (3S)-3-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-1-sulfonic acid?
(3S)-3-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-1-sulfonic acid has a molecular weight of 311.28 g/mol, XLogP of -1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 70416362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).